FMO DATABASE

FMODB ID: 1NR2Z

Calculation Name: 1W98-B-Xray372

Preferred Name: G1/S-specific cyclin E1

Target Type: SINGLE PROTEIN

Ligand Name: phosphothreonine

ligand 3-letter code: TPO

PDB ID: 1W98

Chain ID: B

ChEMBL ID: CHEMBL3617

UniProt ID: P24864

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4051356.634505
FMO2-HF: Nuclear repulsion	3939200.581983
FMO2-HF: Total energy	-112156.052522
FMO2-MP2: Total energy	-112477.363888

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:88:SER)

Summations of interaction energy for fragment #1(B:88:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-14.658	-13.614	11.158	-5.06	-7.14	0.024

Interaction energy analysis for fragmet #1(B:88:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.015

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	90	LEU	0	0.015	0.009	3.483	0.948	2.655	0.004	-0.789	-0.922	0.001
4	B	91	PRO	0	0.059	0.050	4.590	0.574	0.620	-0.001	-0.010	-0.035	0.000
5	B	92	VAL	0	-0.020	-0.032	6.875	0.454	0.454	0.000	0.000	0.000	0.000
6	B	93	LEU	0	-0.026	0.000	7.492	-0.241	-0.241	0.000	0.000	0.000	0.000
7	B	94	SER	0	-0.022	-0.039	10.604	0.116	0.116	0.000	0.000	0.000	0.000
8	B	95	TRP	0	0.013	0.001	11.444	0.031	0.031	0.000	0.000	0.000	0.000
9	B	96	ALA	0	-0.020	-0.017	12.204	-0.002	-0.002	0.000	0.000	0.000	0.000
10	B	97	ASN	0	-0.001	-0.003	9.629	0.294	0.294	0.000	0.000	0.000	0.000
11	B	98	ARG	1	0.843	0.897	1.931	-11.207	-13.564	7.869	-2.630	-2.883	0.027
12	B	99	GLU	-1	-0.819	-0.900	4.647	4.442	4.502	-0.001	-0.009	-0.049	0.000
13	B	100	GLU	-1	-0.937	-0.964	6.013	0.648	0.648	0.000	0.000	0.000	0.000
14	B	101	VAL	0	0.077	0.033	8.585	-0.186	-0.186	0.000	0.000	0.000	0.000
15	B	102	TRP	0	0.084	0.034	2.444	-4.166	-3.290	3.075	-1.288	-2.662	-0.005
16	B	103	LYS	1	0.861	0.932	5.841	-1.250	-1.250	0.000	0.000	0.000	0.000
17	B	104	ILE	0	-0.051	-0.026	7.825	-0.182	-0.182	0.000	0.000	0.000	0.000
18	B	105	MET	0	-0.015	-0.001	7.702	-0.064	-0.064	0.000	0.000	0.000	0.000
19	B	106	LEU	0	0.071	0.032	4.856	0.064	0.064	0.000	0.000	0.000	0.000
20	B	107	ASN	0	-0.037	-0.009	8.838	0.004	0.004	0.000	0.000	0.000	0.000
21	B	108	LYS	1	0.846	0.926	12.178	0.087	0.087	0.000	0.000	0.000	0.000
22	B	109	GLU	-1	-0.824	-0.921	11.678	-0.520	-0.520	0.000	0.000	0.000	0.000
23	B	110	LYS	1	0.882	0.932	10.296	-0.261	-0.261	0.000	0.000	0.000	0.000
24	B	111	THR	0	-0.055	-0.026	15.494	0.019	0.019	0.000	0.000	0.000	0.000
25	B	112	TYR	0	-0.056	-0.011	17.373	0.003	0.003	0.000	0.000	0.000	0.000
26	B	113	LEU	0	0.006	0.006	18.850	-0.032	-0.032	0.000	0.000	0.000	0.000
27	B	114	ARG	1	0.801	0.893	16.447	0.212	0.212	0.000	0.000	0.000	0.000
28	B	115	ASP	-1	-0.827	-0.922	21.902	-0.091	-0.091	0.000	0.000	0.000	0.000
29	B	116	GLN	0	0.017	0.007	24.065	0.005	0.005	0.000	0.000	0.000	0.000
30	B	117	HIS	0	-0.010	-0.004	25.977	0.003	0.003	0.000	0.000	0.000	0.000
31	B	118	PHE	0	0.032	0.022	27.566	0.010	0.010	0.000	0.000	0.000	0.000
32	B	119	LEU	0	-0.042	-0.032	30.321	0.008	0.008	0.000	0.000	0.000	0.000
33	B	120	GLU	-1	-0.910	-0.940	33.065	-0.074	-0.074	0.000	0.000	0.000	0.000
34	B	121	GLN	0	-0.129	-0.069	31.438	0.004	0.004	0.000	0.000	0.000	0.000
35	B	122	HIS	0	-0.021	-0.025	33.681	0.006	0.006	0.000	0.000	0.000	0.000
36	B	123	PRO	0	0.064	0.021	37.611	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	124	LEU	0	-0.071	-0.023	40.318	0.000	0.000	0.000	0.000	0.000	0.000
38	B	125	LEU	0	-0.027	-0.027	36.125	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	126	GLN	0	0.007	-0.011	37.054	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	127	PRO	0	0.102	0.045	32.325	0.000	0.000	0.000	0.000	0.000	0.000
41	B	128	LYS	1	1.019	1.011	33.293	0.104	0.104	0.000	0.000	0.000	0.000
42	B	129	MET	0	-0.089	-0.025	35.548	0.001	0.001	0.000	0.000	0.000	0.000
43	B	130	ARG	1	0.802	0.880	25.897	0.191	0.191	0.000	0.000	0.000	0.000
44	B	131	ALA	0	0.028	0.024	31.258	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	132	ILE	0	0.002	-0.008	32.319	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	133	LEU	0	-0.041	-0.006	32.775	0.001	0.001	0.000	0.000	0.000	0.000
47	B	134	LEU	0	0.011	0.003	27.458	0.000	0.000	0.000	0.000	0.000	0.000
48	B	135	ASP	-1	-0.759	-0.863	30.673	-0.186	-0.186	0.000	0.000	0.000	0.000
49	B	136	TRP	0	0.040	0.017	32.380	0.001	0.001	0.000	0.000	0.000	0.000
50	B	137	LEU	0	-0.039	-0.025	30.488	0.004	0.004	0.000	0.000	0.000	0.000
51	B	138	MET	0	-0.031	0.006	28.133	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	139	GLU	-1	-0.906	-0.950	30.691	-0.132	-0.132	0.000	0.000	0.000	0.000
53	B	140	VAL	0	-0.016	-0.020	33.749	0.003	0.003	0.000	0.000	0.000	0.000
54	B	141	CYS	0	-0.052	-0.013	29.774	0.004	0.004	0.000	0.000	0.000	0.000
55	B	142	GLU	-1	-0.746	-0.839	31.877	-0.187	-0.187	0.000	0.000	0.000	0.000
56	B	143	VAL	0	-0.051	-0.023	33.057	0.006	0.006	0.000	0.000	0.000	0.000
57	B	144	TYR	0	-0.062	-0.055	34.515	0.009	0.009	0.000	0.000	0.000	0.000
58	B	145	LYS	1	0.779	0.886	32.288	0.142	0.142	0.000	0.000	0.000	0.000
59	B	146	LEU	0	0.010	0.016	29.449	0.001	0.001	0.000	0.000	0.000	0.000
60	B	147	HIS	1	0.855	0.864	24.524	0.184	0.184	0.000	0.000	0.000	0.000
61	B	148	ARG	1	0.827	0.887	22.396	0.311	0.311	0.000	0.000	0.000	0.000
62	B	149	GLU	-1	-0.784	-0.854	18.947	-0.356	-0.356	0.000	0.000	0.000	0.000
63	B	150	THR	0	-0.020	-0.022	22.225	0.017	0.017	0.000	0.000	0.000	0.000
64	B	151	PHE	0	0.061	0.025	25.016	0.018	0.018	0.000	0.000	0.000	0.000
65	B	152	TYR	0	0.012	-0.045	20.924	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	153	LEU	0	-0.040	-0.017	21.152	0.011	0.011	0.000	0.000	0.000	0.000
67	B	154	ALA	0	-0.013	-0.002	23.598	0.018	0.018	0.000	0.000	0.000	0.000
68	B	155	GLN	0	-0.021	-0.028	22.367	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	156	ASP	-1	-0.779	-0.875	20.612	-0.165	-0.165	0.000	0.000	0.000	0.000
70	B	157	PHE	0	-0.052	-0.045	23.341	0.020	0.020	0.000	0.000	0.000	0.000
71	B	158	PHE	0	0.043	0.020	26.344	0.018	0.018	0.000	0.000	0.000	0.000
72	B	159	ASP	-1	-0.712	-0.825	25.306	-0.163	-0.163	0.000	0.000	0.000	0.000
73	B	160	ARG	1	0.785	0.885	21.787	0.109	0.109	0.000	0.000	0.000	0.000
74	B	161	TYR	0	0.005	0.000	26.304	0.015	0.015	0.000	0.000	0.000	0.000
75	B	162	MET	0	0.013	0.023	29.792	0.014	0.014	0.000	0.000	0.000	0.000
76	B	163	ALA	0	0.056	0.047	27.991	0.007	0.007	0.000	0.000	0.000	0.000
77	B	164	THR	0	-0.134	-0.068	29.637	0.013	0.013	0.000	0.000	0.000	0.000
78	B	165	GLN	0	-0.095	-0.050	31.886	0.009	0.009	0.000	0.000	0.000	0.000
79	B	166	GLU	-1	-0.922	-0.963	34.939	-0.029	-0.029	0.000	0.000	0.000	0.000
80	B	167	ASN	0	-0.023	-0.016	37.691	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	168	VAL	0	-0.024	0.006	36.423	0.002	0.002	0.000	0.000	0.000	0.000
82	B	169	VAL	0	0.042	0.016	39.346	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	170	LYS	1	1.013	0.988	40.269	0.081	0.081	0.000	0.000	0.000	0.000
84	B	171	THR	0	-0.034	-0.024	40.774	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	172	LEU	0	0.033	0.021	39.308	0.000	0.000	0.000	0.000	0.000	0.000
86	B	173	LEU	0	0.003	0.004	35.626	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	174	GLN	0	0.023	0.018	36.189	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	175	LEU	0	0.071	0.033	37.282	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	176	ILE	0	-0.007	0.000	33.069	0.000	0.000	0.000	0.000	0.000	0.000
90	B	177	GLY	0	0.048	0.035	32.449	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	178	ILE	0	0.019	0.010	32.601	-0.006	-0.006	0.000	0.000	0.000	0.000
92	B	179	SER	0	-0.027	-0.035	34.408	0.002	0.002	0.000	0.000	0.000	0.000
93	B	180	SER	0	-0.054	-0.037	29.319	0.003	0.003	0.000	0.000	0.000	0.000
94	B	181	LEU	0	0.030	0.010	29.311	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	182	PHE	0	-0.016	0.002	30.836	0.001	0.001	0.000	0.000	0.000	0.000
96	B	183	ILE	0	-0.042	-0.033	28.372	0.004	0.004	0.000	0.000	0.000	0.000
97	B	184	ALA	0	0.001	0.006	26.513	0.002	0.002	0.000	0.000	0.000	0.000
98	B	185	ALA	0	0.023	0.001	27.265	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	186	LYS	1	0.731	0.845	29.653	0.062	0.062	0.000	0.000	0.000	0.000
100	B	187	LEU	0	-0.070	-0.022	25.339	0.011	0.011	0.000	0.000	0.000	0.000
101	B	188	GLU	-1	-0.923	-0.950	22.300	-0.187	-0.187	0.000	0.000	0.000	0.000
102	B	189	GLU	-1	-0.815	-0.878	25.881	-0.175	-0.175	0.000	0.000	0.000	0.000
103	B	190	ILE	0	-0.016	-0.008	28.526	0.013	0.013	0.000	0.000	0.000	0.000
104	B	191	TYR	0	-0.073	-0.047	30.877	0.015	0.015	0.000	0.000	0.000	0.000
105	B	192	PRO	0	0.023	0.036	32.161	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	193	PRO	0	0.002	-0.001	33.762	0.009	0.009	0.000	0.000	0.000	0.000
107	B	194	LYS	1	0.925	0.950	36.529	0.068	0.068	0.000	0.000	0.000	0.000
108	B	195	LEU	0	0.025	0.023	39.258	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	196	HIS	0	0.021	0.001	40.320	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	197	GLN	0	0.041	0.033	39.441	0.002	0.002	0.000	0.000	0.000	0.000
111	B	198	PHE	0	0.052	0.023	33.238	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	199	ALA	0	0.039	0.024	38.874	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	200	TYR	0	-0.050	-0.008	42.159	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	201	VAL	0	-0.005	-0.001	37.713	0.000	0.000	0.000	0.000	0.000	0.000
115	B	202	THR	0	-0.043	-0.045	39.964	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	203	ASP	-1	-0.933	-0.964	42.110	-0.073	-0.073	0.000	0.000	0.000	0.000
117	B	204	GLY	0	-0.038	-0.013	45.270	0.004	0.004	0.000	0.000	0.000	0.000
118	B	205	ALA	0	-0.053	-0.014	43.687	0.004	0.004	0.000	0.000	0.000	0.000
119	B	206	CYS	0	-0.047	-0.018	41.795	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	207	SER	0	-0.012	-0.037	43.934	0.000	0.000	0.000	0.000	0.000	0.000
121	B	208	GLY	0	0.025	-0.014	42.449	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	209	ASP	-1	-0.875	-0.945	42.197	-0.038	-0.038	0.000	0.000	0.000	0.000
123	B	210	GLU	-1	-0.815	-0.857	42.635	-0.049	-0.049	0.000	0.000	0.000	0.000
124	B	211	ILE	0	0.024	0.019	37.359	0.000	0.000	0.000	0.000	0.000	0.000
125	B	212	LEU	0	-0.014	-0.016	38.114	0.000	0.000	0.000	0.000	0.000	0.000
126	B	213	THR	0	-0.069	-0.046	38.978	0.004	0.004	0.000	0.000	0.000	0.000
127	B	214	MET	0	0.012	0.011	35.989	0.003	0.003	0.000	0.000	0.000	0.000
128	B	215	GLU	-1	-0.779	-0.887	33.979	-0.054	-0.054	0.000	0.000	0.000	0.000
129	B	216	LEU	0	-0.028	-0.008	33.954	0.004	0.004	0.000	0.000	0.000	0.000
130	B	217	MET	0	-0.080	-0.033	35.600	0.006	0.006	0.000	0.000	0.000	0.000
131	B	218	ILE	0	0.038	0.022	30.241	0.005	0.005	0.000	0.000	0.000	0.000
132	B	219	MET	0	-0.002	0.006	30.098	0.003	0.003	0.000	0.000	0.000	0.000
133	B	220	LYS	1	0.923	0.971	30.497	0.021	0.021	0.000	0.000	0.000	0.000
134	B	221	ALA	0	-0.016	0.007	32.012	0.009	0.009	0.000	0.000	0.000	0.000
135	B	222	LEU	0	0.008	-0.001	26.139	0.008	0.008	0.000	0.000	0.000	0.000
136	B	223	LYS	1	0.828	0.915	26.703	0.004	0.004	0.000	0.000	0.000	0.000
137	B	224	TRP	0	0.022	-0.004	27.357	0.009	0.009	0.000	0.000	0.000	0.000
138	B	225	ARG	1	0.870	0.960	21.029	-0.052	-0.052	0.000	0.000	0.000	0.000
139	B	226	LEU	0	0.055	0.024	23.810	-0.015	-0.015	0.000	0.000	0.000	0.000
140	B	227	SER	0	0.032	0.012	20.079	-0.003	-0.003	0.000	0.000	0.000	0.000
141	B	228	PRO	0	0.042	0.033	17.986	0.025	0.025	0.000	0.000	0.000	0.000
142	B	229	LEU	0	-0.027	-0.009	11.083	0.032	0.032	0.000	0.000	0.000	0.000
143	B	230	THR	0	0.002	-0.030	15.276	-0.016	-0.016	0.000	0.000	0.000	0.000
144	B	231	ILE	0	0.054	0.039	15.315	-0.074	-0.074	0.000	0.000	0.000	0.000
145	B	232	VAL	0	0.028	0.020	15.642	-0.091	-0.091	0.000	0.000	0.000	0.000
146	B	233	SER	0	-0.030	-0.020	14.802	-0.045	-0.045	0.000	0.000	0.000	0.000
147	B	234	TRP	0	-0.037	-0.035	7.149	-0.171	-0.171	0.000	0.000	0.000	0.000
148	B	235	LEU	0	0.012	0.017	11.747	-0.190	-0.190	0.000	0.000	0.000	0.000
149	B	236	ASN	0	0.004	0.012	14.201	-0.051	-0.051	0.000	0.000	0.000	0.000
150	B	237	VAL	0	-0.007	0.003	8.161	-0.046	-0.046	0.000	0.000	0.000	0.000
151	B	238	TYR	0	-0.049	-0.050	7.647	-0.298	-0.298	0.000	0.000	0.000	0.000
152	B	239	MET	0	0.007	0.000	10.892	-0.079	-0.079	0.000	0.000	0.000	0.000
153	B	240	GLN	0	-0.010	-0.023	12.596	0.055	0.055	0.000	0.000	0.000	0.000
154	B	241	VAL	0	-0.035	-0.020	7.551	0.042	0.042	0.000	0.000	0.000	0.000
155	B	242	ALA	0	-0.054	-0.029	10.873	-0.031	-0.031	0.000	0.000	0.000	0.000
156	B	243	TYR	0	-0.028	-0.027	13.389	0.135	0.135	0.000	0.000	0.000	0.000
157	B	244	LEU	0	-0.025	0.013	9.895	0.104	0.104	0.000	0.000	0.000	0.000
158	B	245	ASN	0	-0.015	-0.003	13.857	0.005	0.005	0.000	0.000	0.000	0.000
159	B	246	ASP	-1	-0.860	-0.933	14.462	-0.273	-0.273	0.000	0.000	0.000	0.000
160	B	247	LEU	0	-0.033	-0.014	15.381	0.070	0.070	0.000	0.000	0.000	0.000
161	B	248	HIS	0	-0.079	-0.052	10.852	-0.017	-0.017	0.000	0.000	0.000	0.000
162	B	249	GLU	-1	-0.793	-0.855	12.775	-0.123	-0.123	0.000	0.000	0.000	0.000
163	B	250	VAL	0	-0.038	-0.043	9.929	-0.105	-0.105	0.000	0.000	0.000	0.000
164	B	251	LEU	0	-0.029	-0.011	13.205	-0.062	-0.062	0.000	0.000	0.000	0.000
165	B	252	LEU	0	-0.018	0.003	15.972	0.017	0.017	0.000	0.000	0.000	0.000
166	B	253	PRO	0	0.001	0.012	17.847	-0.055	-0.055	0.000	0.000	0.000	0.000
167	B	254	GLN	0	0.001	-0.017	18.067	0.021	0.021	0.000	0.000	0.000	0.000
168	B	255	TYR	0	-0.007	0.006	16.517	0.001	0.001	0.000	0.000	0.000	0.000
169	B	256	PRO	0	-0.016	-0.019	19.188	0.059	0.059	0.000	0.000	0.000	0.000
170	B	257	GLN	0	-0.029	-0.031	21.907	-0.018	-0.018	0.000	0.000	0.000	0.000
171	B	258	GLN	0	0.009	-0.004	23.653	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	259	ILE	0	0.022	0.017	20.166	0.011	0.011	0.000	0.000	0.000	0.000
173	B	260	PHE	0	0.022	0.013	17.657	-0.008	-0.008	0.000	0.000	0.000	0.000
174	B	261	ILE	0	0.010	0.001	20.730	0.000	0.000	0.000	0.000	0.000	0.000
175	B	262	GLN	0	-0.051	-0.022	23.708	0.001	0.001	0.000	0.000	0.000	0.000
176	B	263	ILE	0	0.000	0.002	17.525	0.000	0.000	0.000	0.000	0.000	0.000
177	B	264	ALA	0	0.008	-0.001	20.942	0.001	0.001	0.000	0.000	0.000	0.000
178	B	265	GLU	-1	-0.750	-0.816	21.774	-0.266	-0.266	0.000	0.000	0.000	0.000
179	B	266	LEU	0	-0.008	0.002	21.388	0.017	0.017	0.000	0.000	0.000	0.000
180	B	267	LEU	0	-0.018	-0.012	17.468	0.003	0.003	0.000	0.000	0.000	0.000
181	B	268	ASP	-1	-0.737	-0.834	21.744	-0.294	-0.294	0.000	0.000	0.000	0.000
182	B	269	LEU	0	-0.002	-0.005	24.848	0.022	0.022	0.000	0.000	0.000	0.000
183	B	270	CYS	0	-0.078	-0.031	22.326	0.009	0.009	0.000	0.000	0.000	0.000
184	B	271	VAL	0	0.019	0.001	22.193	0.013	0.013	0.000	0.000	0.000	0.000
185	B	272	LEU	0	-0.024	-0.007	24.647	0.026	0.026	0.000	0.000	0.000	0.000
186	B	273	ASP	-1	-0.776	-0.896	26.683	-0.194	-0.194	0.000	0.000	0.000	0.000
187	B	274	VAL	0	-0.054	-0.032	26.490	-0.008	-0.008	0.000	0.000	0.000	0.000
188	B	275	ASP	-1	-0.862	-0.929	25.629	-0.182	-0.182	0.000	0.000	0.000	0.000
189	B	276	CYS	0	-0.083	-0.036	21.919	-0.011	-0.011	0.000	0.000	0.000	0.000
190	B	277	LEU	0	-0.032	-0.028	20.654	-0.029	-0.029	0.000	0.000	0.000	0.000
191	B	278	GLU	-1	-0.931	-0.944	20.865	-0.197	-0.197	0.000	0.000	0.000	0.000
192	B	279	PHE	0	-0.008	-0.007	16.929	-0.019	-0.019	0.000	0.000	0.000	0.000
193	B	280	PRO	0	-0.012	-0.010	13.057	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	281	TYR	0	0.061	0.023	14.618	-0.074	-0.074	0.000	0.000	0.000	0.000
195	B	282	GLY	0	0.011	0.002	10.538	-0.054	-0.054	0.000	0.000	0.000	0.000
196	B	283	ILE	0	0.016	0.006	11.236	-0.199	-0.199	0.000	0.000	0.000	0.000
197	B	284	LEU	0	0.028	0.028	12.873	-0.028	-0.028	0.000	0.000	0.000	0.000
198	B	285	ALA	0	-0.002	-0.001	12.969	-0.013	-0.013	0.000	0.000	0.000	0.000
199	B	286	ALA	0	-0.002	0.001	10.801	-0.019	-0.019	0.000	0.000	0.000	0.000
200	B	287	SER	0	0.032	-0.004	12.841	0.020	0.020	0.000	0.000	0.000	0.000
201	B	288	ALA	0	0.036	0.020	16.043	0.052	0.052	0.000	0.000	0.000	0.000
202	B	289	LEU	0	0.003	-0.003	12.339	0.026	0.026	0.000	0.000	0.000	0.000
203	B	290	TYR	0	0.002	0.007	15.013	0.035	0.035	0.000	0.000	0.000	0.000
204	B	291	HIS	0	-0.024	-0.016	16.454	0.077	0.077	0.000	0.000	0.000	0.000
205	B	292	PHE	0	-0.046	-0.025	18.975	0.070	0.070	0.000	0.000	0.000	0.000
206	B	293	SER	0	-0.090	-0.050	16.295	-0.045	-0.045	0.000	0.000	0.000	0.000
207	B	294	SER	0	-0.008	-0.028	16.447	0.050	0.050	0.000	0.000	0.000	0.000
208	B	295	SER	0	-0.012	-0.029	13.977	-0.131	-0.131	0.000	0.000	0.000	0.000
209	B	296	GLU	-1	-0.829	-0.870	12.043	-1.121	-1.121	0.000	0.000	0.000	0.000
210	B	297	LEU	0	0.014	0.004	11.401	-0.312	-0.312	0.000	0.000	0.000	0.000
211	B	298	MET	0	-0.007	0.018	9.928	-0.235	-0.235	0.000	0.000	0.000	0.000
212	B	299	GLN	0	0.049	0.032	7.663	-0.142	-0.142	0.000	0.000	0.000	0.000
213	B	300	LYS	1	0.884	0.961	6.362	1.757	1.757	0.000	0.000	0.000	0.000
214	B	301	VAL	0	-0.042	-0.025	7.127	-0.793	-0.793	0.000	0.000	0.000	0.000
215	B	302	SER	0	-0.034	-0.023	6.205	0.168	0.168	0.000	0.000	0.000	0.000
216	B	303	GLY	0	-0.060	-0.027	2.676	-0.991	-0.526	0.212	-0.325	-0.352	0.001
217	B	304	TYR	0	-0.045	-0.016	3.603	0.716	0.963	0.000	-0.009	-0.237	0.000
218	B	305	GLN	0	-0.019	-0.028	6.922	-0.042	-0.042	0.000	0.000	0.000	0.000
219	B	306	TRP	0	0.021	-0.001	9.432	0.131	0.131	0.000	0.000	0.000	0.000
220	B	307	CYS	0	0.005	-0.004	12.604	0.061	0.061	0.000	0.000	0.000	0.000
221	B	308	ASP	-1	-0.816	-0.899	8.917	-0.824	-0.824	0.000	0.000	0.000	0.000
222	B	309	ILE	0	-0.024	-0.018	10.487	0.030	0.030	0.000	0.000	0.000	0.000
223	B	310	GLU	-1	-0.868	-0.906	13.828	-0.308	-0.308	0.000	0.000	0.000	0.000
224	B	311	ASN	0	-0.010	-0.015	17.181	0.044	0.044	0.000	0.000	0.000	0.000
225	B	312	CYS	0	0.012	0.031	16.475	0.037	0.037	0.000	0.000	0.000	0.000
226	B	313	VAL	0	-0.029	-0.017	16.814	0.021	0.021	0.000	0.000	0.000	0.000
227	B	314	LYS	1	0.831	0.885	19.223	0.349	0.349	0.000	0.000	0.000	0.000
228	B	315	TRP	0	-0.019	0.005	21.122	0.001	0.001	0.000	0.000	0.000	0.000
229	B	316	MET	0	0.028	0.003	19.772	-0.010	-0.010	0.000	0.000	0.000	0.000
230	B	317	VAL	0	-0.043	-0.001	22.873	0.007	0.007	0.000	0.000	0.000	0.000
231	B	318	PRO	0	0.017	0.005	25.072	0.002	0.002	0.000	0.000	0.000	0.000
232	B	319	PHE	0	0.053	0.035	24.889	0.003	0.003	0.000	0.000	0.000	0.000
233	B	320	ALA	0	-0.022	-0.014	23.325	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	321	MET	0	-0.067	-0.032	25.342	0.005	0.005	0.000	0.000	0.000	0.000
235	B	322	VAL	0	0.114	0.063	28.674	0.006	0.006	0.000	0.000	0.000	0.000
236	B	323	ILE	0	-0.013	0.008	26.185	0.009	0.009	0.000	0.000	0.000	0.000
237	B	324	ARG	1	0.805	0.896	23.304	0.420	0.420	0.000	0.000	0.000	0.000
238	B	325	GLU	-1	-0.963	-0.986	29.513	-0.211	-0.211	0.000	0.000	0.000	0.000
239	B	326	THR	0	-0.049	-0.039	32.537	0.017	0.017	0.000	0.000	0.000	0.000
240	B	327	GLY	0	-0.030	0.007	31.480	0.009	0.009	0.000	0.000	0.000	0.000
241	B	328	SER	0	0.032	0.009	27.194	0.000	0.000	0.000	0.000	0.000	0.000
242	B	329	SER	0	-0.063	-0.067	29.139	0.023	0.023	0.000	0.000	0.000	0.000
243	B	330	LYS	1	0.878	0.944	29.279	0.187	0.187	0.000	0.000	0.000	0.000
244	B	331	LEU	0	0.021	0.004	26.908	0.005	0.005	0.000	0.000	0.000	0.000
245	B	332	LYS	1	0.823	0.903	29.742	0.208	0.208	0.000	0.000	0.000	0.000
246	B	333	HIS	0	-0.034	-0.032	31.424	0.003	0.003	0.000	0.000	0.000	0.000
247	B	334	PHE	0	0.023	0.001	29.955	0.009	0.009	0.000	0.000	0.000	0.000
248	B	335	ARG	1	0.959	0.969	34.627	0.110	0.110	0.000	0.000	0.000	0.000
249	B	336	GLY	0	-0.026	-0.017	36.716	0.003	0.003	0.000	0.000	0.000	0.000
250	B	337	VAL	0	-0.020	0.005	30.064	0.005	0.005	0.000	0.000	0.000	0.000
251	B	338	ALA	0	0.009	0.018	30.262	0.003	0.003	0.000	0.000	0.000	0.000
252	B	339	ASP	-1	-0.799	-0.898	29.905	-0.191	-0.191	0.000	0.000	0.000	0.000
253	B	340	GLU	-1	-0.906	-0.947	26.269	-0.203	-0.203	0.000	0.000	0.000	0.000
254	B	341	ASP	-1	-0.811	-0.888	25.225	-0.253	-0.253	0.000	0.000	0.000	0.000
255	B	342	ALA	0	0.005	0.009	26.535	-0.006	-0.006	0.000	0.000	0.000	0.000
256	B	343	HIS	0	0.000	-0.002	21.155	0.030	0.030	0.000	0.000	0.000	0.000
257	B	344	ASN	0	-0.038	-0.028	21.612	-0.054	-0.054	0.000	0.000	0.000	0.000
258	B	345	ILE	0	-0.053	-0.003	24.064	0.011	0.011	0.000	0.000	0.000	0.000
259	B	346	GLN	0	-0.028	-0.025	25.891	-0.034	-0.034	0.000	0.000	0.000	0.000
260	B	347	THR	0	-0.060	-0.033	27.862	0.007	0.007	0.000	0.000	0.000	0.000
261	B	348	HIS	0	-0.013	-0.013	29.819	-0.007	-0.007	0.000	0.000	0.000	0.000
262	B	349	ARG	1	0.793	0.878	30.893	0.233	0.233	0.000	0.000	0.000	0.000
263	B	350	ASP	-1	-0.855	-0.918	33.649	-0.179	-0.179	0.000	0.000	0.000	0.000
264	B	351	SER	0	-0.001	-0.039	30.365	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	352	LEU	0	-0.005	-0.009	32.369	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	353	ASP	-1	-0.848	-0.902	34.693	-0.157	-0.157	0.000	0.000	0.000	0.000
267	B	354	LEU	0	0.003	-0.002	31.290	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	355	LEU	0	-0.001	0.015	29.993	-0.005	-0.005	0.000	0.000	0.000	0.000
269	B	356	ASP	-1	-0.972	-0.969	32.474	-0.146	-0.146	0.000	0.000	0.000	0.000
270	B	357	LYS	1	0.685	0.819	31.720	0.166	0.166	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:88:SER)